Phosphamidon_Z_CONF142_octanol

Title:	Phosphamidon_Z_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395954
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_Z_CONF142_octanol
Cl	-0.456717	-2.162354	0.185612
P	2.849833	0.168220	-0.360752
O	1.345752	-0.154382	-0.842291
O	-1.971030	0.473407	1.910597
O	3.098421	1.599226	-0.993969
O	2.751399	0.491437	1.191886
O	3.769264	-0.909074	-0.761855
N	-3.134370	-0.157936	0.076522
C	-4.393313	0.295212	0.656739
C	-3.186845	-0.646509	-1.294021
C	-2.007763	-0.002627	0.783197
C	-4.637418	1.778855	0.438190
C	-3.781928	-2.038531	-1.414169
C	-0.724851	-0.455214	0.146799
C	0.198391	0.382772	-0.316590
C	0.035117	1.860867	-0.386711
C	4.410951	2.179361	-0.969951
C	2.700654	-0.563954	2.162241
H	-5.195922	-0.283378	0.199561
H	-4.408770	0.056453	1.719452
H	-3.778666	0.061640	-1.879359
H	-2.187472	-0.626875	-1.724951
H	-5.612691	2.058377	0.838510
H	-3.886000	2.389725	0.938443
H	-4.632194	2.031906	-0.623184
H	-3.202152	-2.772067	-0.855155
H	-4.811667	-2.075608	-1.057271
H	-3.789905	-2.342765	-2.461304
H	0.675457	2.369224	0.335867
H	0.295883	2.222216	-1.381647
H	-0.988852	2.165082	-0.184976
H	4.366929	3.076350	-1.581588
H	5.152387	1.499135	-1.388744
H	4.698269	2.451967	0.045431
H	2.704624	-0.088831	3.138909
H	3.566715	-1.219190	2.079284
H	1.789556	-1.152805	2.058837

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.728505
P2	O6	1.588976
P2	O7	1.472005
P2	O3	1.611897
P2	O5	1.584468
O3	C15	1.371617
O4	C11	1.224332
O5	C17	1.435224
O6	C18	1.434578
N8	C11	1.338938
N8	C10	1.455969
N8	C9	1.458401
C9	H20	1.089313
C9	C12	1.519390
C9	H19	1.089935
C10	H22	1.088500
C10	C13	1.518646
C10	H21	1.092862
C11	C14	1.501899
C12	H25	1.091136
C12	H24	1.089974
C12	H23	1.090663
C13	H27	1.090465
C13	H28	1.090465
C13	H26	1.089363
C14	C15	1.330160
C15	C16	1.488738
C16	H29	1.091138
C16	H30	1.090170
C16	H31	1.087086
C17	H34	1.089893
C17	H32	1.086567
C17	H33	1.089873
C18	H35	1.086111
C18	H37	1.089742
C18	H36	1.089164

Solvation input


CPCM Dielectric	-0.03566604Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17875609	Eh
Nuclear Repulsion	1806.84224361	Eh
Electronic Energy	-3432.02099970	Eh
One Electron Energy	-5826.64269603	Eh
Two Electron Energy	2394.62169633	Eh
Potential Energy	-3245.27961565	Eh
Kinetic Energy	1620.10085956	Eh
Virial Ratio	2.00313431
Dispersion correction	-0.019170162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.70356	19.36969	-1.33387
y	12.31316	-10.79498	1.51818
z	-1.61428	0.86127	-0.75301
μ [Debye]			5.48174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17875609	Eh
Final Single Point Energy	-1625.19792625
CPCM Dielectric	-0.03566604	Eh
Nuclear Repulsion	1806.84224361	Eh
Dispersion correction	-0.019170162	Eh

Report data

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